benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide

C58H36Cl6I2N14O9S3-2 — CID 164952893

About benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide

benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide (PubChem CID 164952893) has the molecular formula C58H36Cl6I2N14O9S3-2 and a molecular weight of 1635.74 g/mol. Its IUPAC name is benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide.

Molecular Properties

• Compound Name: benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide
• PubChem CID: 164952893
• Molecular Formula: C58H36Cl6I2N14O9S3-2
• Molecular Weight: 1635.74 g/mol
• Exact Mass: 1631.82
• IUPAC Name: benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide
• SMILES: NC(=O)c1cnc2[nH]ccc2c1Cl.O=C(O)c1cnc2[nH]ccc2c1Cl.O=S(=O)(Cl)c1ccccc1.[C-]#[N+]c1cnc2[nH]ccc2c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[I-].[I-]
• InChI: InChI=1S/2C14H8ClN3O2S.C8H6ClN3O.C8H4ClN3.C8H5ClN2O2.C6H5ClO2S.2HI/c2*1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;9-6-4-1-2-11-8(4)12-3-5(6)7(10)13;1-10-6-4-12-8-5(7(6)9)2-3-11-8;9-6-4-1-2-10-7(4)11-3-5(6)8(12)13;7-10(8,9)6-4-2-1-3-5-6;;/h2*2-9H;1-3H,(H2,10,13)(H,11,12);2-4H,(H,11,12);1-3H,(H,10,11)(H,12,13);1-5H;2*1H/p-2
• InChIKey: GFLWDPLPVUUDKH-UHFFFAOYSA-L
• XLogP: 8.57
• TPSA: 317.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.74
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide?

The IUPAC name of benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide (CID 164952893) is benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide.

What is the SMILES notation for benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide?

The canonical SMILES for benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide is NC(=O)c1cnc2[nH]ccc2c1Cl.O=C(O)c1cnc2[nH]ccc2c1Cl.O=S(=O)(Cl)c1ccccc1.[C-]#[N+]c1cnc2[nH]ccc2c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[I-].[I-].

What is the InChIKey of benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide?

The InChIKey is GFLWDPLPVUUDKH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H8ClN3O2S.C8H6ClN3O.C8H4ClN3.C8H5ClN2O2.C6H5ClO2S.2HI/c2*1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;9-6-4-1-2-11-8(4)12-3-5(6)7(10)13;1-10-6-4-12-8-5(7(6)9)2-3-11-8;9-6-4-1-2-10-7(4)11-3-5(6)8(12)13;7-10(8,9)6-4-2-1-3-5-6;;/h2*2-9H;1-3H,(H2,10,13)(H,11,12);2-4H,(H,11,12);1-3H,(H,10,11)(H,12,13);1-5H;2*1H/p-2.

What are the key properties of benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide?

benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide has a molecular weight of 1635.74 g/mol, XLogP of 8.57, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl chloride;bis(1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine);4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;diiodide is sourced from PubChem (CID 164952893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).